forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
df0c8d061f
commit
3d6ac732ad
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@ -620,7 +620,7 @@ int Atom::count_words(const char *line)
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strcpy(copy,line);
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char *ptr;
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if (ptr = strchr(copy,'#')) *ptr = '\0';
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if ((ptr = strchr(copy,'#'))) *ptr = '\0';
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if (strtok(copy," \t\n\r\f") == NULL) {
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memory->destroy(copy);
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@ -105,7 +105,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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multiname = NULL;
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char *ptr;
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if (ptr = strchr(filename,'%')) {
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if ((ptr = strchr(filename,'%'))) {
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if (strstr(style,"mpiio"))
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error->all(FLERR,
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"Dump file MPI-IO output not allowed with % in filename");
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@ -969,14 +969,14 @@ int DumpImage::modify_param(int narg, char **arg)
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int ncount = 1;
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char *nextptr;
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char *ptr = arg[2];
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while (nextptr = strchr(ptr,'/')) {
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while ((nextptr = strchr(ptr,'/'))) {
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ptr = nextptr + 1;
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ncount++;
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}
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char **ptrs = new char*[ncount+1];
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ncount = 0;
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ptrs[ncount++] = strtok(arg[2],"/");
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while (ptrs[ncount++] = strtok(NULL,"/"));
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while ((ptrs[ncount++] = strtok(NULL,"/")));
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ncount--;
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// assign each of ncount colors in round-robin fashion to types
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@ -1029,14 +1029,14 @@ int DumpImage::modify_param(int narg, char **arg)
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int ncount = 1;
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char *nextptr;
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char *ptr = arg[2];
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while (nextptr = strchr(ptr,'/')) {
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while ((nextptr = strchr(ptr,'/'))) {
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ptr = nextptr + 1;
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ncount++;
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}
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char **ptrs = new char*[ncount+1];
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ncount = 0;
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ptrs[ncount++] = strtok(arg[2],"/");
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while (ptrs[ncount++] = strtok(NULL,"/"));
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while ((ptrs[ncount++] = strtok(NULL,"/")));
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ncount--;
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// assign each of ncount colors in round-robin fashion to types
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@ -752,7 +752,7 @@ void FixMove::final_integrate()
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (xflag)
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if (xflag) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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v[i][0] += dtfm * f[i][0];
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@ -760,8 +760,9 @@ void FixMove::final_integrate()
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dtfm = dtf / mass[type[i]];
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v[i][0] += dtfm * f[i][0];
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}
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}
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if (yflag)
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if (yflag) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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v[i][1] += dtfm * f[i][1];
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@ -769,8 +770,9 @@ void FixMove::final_integrate()
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dtfm = dtf / mass[type[i]];
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v[i][1] += dtfm * f[i][1];
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}
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}
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if (zflag)
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if (zflag) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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v[i][2] += dtfm * f[i][2];
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@ -778,6 +780,7 @@ void FixMove::final_integrate()
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dtfm = dtf / mass[type[i]];
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v[i][2] += dtfm * f[i][2];
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}
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}
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}
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}
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}
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@ -1534,20 +1534,22 @@ double FixNH::compute_vector(int n)
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n -= ilen;
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} else if (pstyle == ANISO) {
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ilen = 3;
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if (n < ilen)
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if (n < ilen) {
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if (p_flag[n])
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return p_hydro*(volume-vol0) / (pdim*nktv2p);
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else
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return 0.0;
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}
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n -= ilen;
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} else {
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ilen = 6;
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if (n < ilen)
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if (n < ilen) {
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if (n > 2) return 0.0;
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else if (p_flag[n])
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return p_hydro*(volume-vol0) / (pdim*nktv2p);
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else
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return 0.0;
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}
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n -= ilen;
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}
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@ -1558,17 +1560,19 @@ double FixNH::compute_vector(int n)
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n -= ilen;
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} else if (pstyle == ANISO) {
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ilen = 3;
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if (n < ilen)
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if (n < ilen) {
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if (p_flag[n])
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return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n];
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else return 0.0;
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}
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n -= ilen;
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} else {
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ilen = 6;
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if (n < ilen)
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if (n < ilen) {
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if (p_flag[n])
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return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n];
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else return 0.0;
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}
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n -= ilen;
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}
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@ -2139,7 +2143,7 @@ void FixNH::nh_omega_dot()
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if (deviatoric_flag) compute_deviatoric();
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mtk_term1 = 0.0;
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if (mtk_flag)
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if (mtk_flag) {
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if (pstyle == ISO) {
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mtk_term1 = tdof * boltz * t_current;
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mtk_term1 /= pdim * atom->natoms;
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@ -2150,6 +2154,7 @@ void FixNH::nh_omega_dot()
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mtk_term1 += mvv_current[i];
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mtk_term1 /= pdim * atom->natoms;
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}
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}
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for (int i = 0; i < 3; i++)
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if (p_flag[i]) {
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@ -313,7 +313,7 @@ void Molecule::read(int flag)
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// trim anything from '#' onward
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// if line is blank, continue
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if (ptr = strchr(line,'#')) *ptr = '\0';
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if ((ptr = strchr(line,'#'))) *ptr = '\0';
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if (strspn(line," \t\n\r") == strlen(line)) continue;
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// search line for header keywords and set corresponding variable
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@ -1325,7 +1325,7 @@ int Molecule::parse(char *line, char **words, int max)
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int nwords = 0;
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words[nwords++] = strtok(line," \t\n\r\f");
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while (ptr = strtok(NULL," \t\n\r\f")) {
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while ((ptr = strtok(NULL," \t\n\r\f"))) {
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if (nwords < max) words[nwords] = ptr;
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nwords++;
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}
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@ -131,7 +131,7 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -309,7 +309,7 @@ void Neighbor::respa_nsq_newton(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -478,7 +478,7 @@ void Neighbor::respa_bin_no_newton(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -651,7 +651,7 @@ void Neighbor::respa_bin_newton(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -695,7 +695,7 @@ void Neighbor::respa_bin_newton(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -873,7 +873,7 @@ void Neighbor::respa_bin_newton_tri(NeighList *list)
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tag[j]-tagprev);
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else which = 0;
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if (which == 0) neighptr[n++] = j;
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else if (minchange = domain->minimum_image_check(delx,dely,delz))
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else if ((minchange = domain->minimum_image_check(delx,dely,delz)))
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neighptr[n++] = j;
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else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
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} else neighptr[n++] = j;
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@ -291,7 +291,7 @@ void ProcMap::custom_grid(char *cfile, int nprocs,
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if (!fgets(line,MAXLINE,fp))
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error->one(FLERR,"Unexpected end of custom file");
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while (1) {
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if (ptr = strchr(line,'#')) *ptr = '\0';
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if ((ptr = strchr(line,'#'))) *ptr = '\0';
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if (strspn(line," \t\n\r") != strlen(line)) break;
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if (!fgets(line,MAXLINE,fp))
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error->one(FLERR,"Unexpected end of custom file");
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@ -619,7 +619,7 @@ void ReadData::header()
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// trim anything from '#' onward
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// if line is blank, continue
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if (ptr = strchr(line,'#')) *ptr = '\0';
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if ((ptr = strchr(line,'#'))) *ptr = '\0';
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if (strspn(line," \t\n\r") == strlen(line)) continue;
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// allow special fixes first chance to match and process the line
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@ -1556,7 +1556,7 @@ void ReadData::skip_lines(bigint n)
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void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag)
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{
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char *ptr;
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if (ptr = strchr(line,'#')) *ptr = '\0';
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if ((ptr = strchr(line,'#'))) *ptr = '\0';
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narg = 0;
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char *word = strtok(line," \t\n\r\f");
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@ -549,7 +549,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
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char *pattern = new char[strlen(filename) + 16];
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if (ptr = strchr(filename,'%')) {
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if ((ptr = strchr(filename,'%'))) {
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*ptr = '\0';
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sprintf(pattern,"%s%s%s",filename,"base",ptr+1);
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*ptr = '%';
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@ -574,7 +574,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
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DIR *dp = opendir(dirname);
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if (dp == NULL)
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error->one(FLERR,"Cannot open dir to search for restart file");
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while (ep = readdir(dp)) {
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while ((ep = readdir(dp))) {
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if (strstr(ep->d_name,begin) != ep->d_name) continue;
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if ((ptr = strstr(&ep->d_name[nbegin],end)) == NULL) continue;
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if (strlen(end) == 0) ptr = ep->d_name + strlen(ep->d_name);
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@ -100,7 +100,7 @@ void Universe::reorder(char *style, char *arg)
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if (!fgets(line,MAXLINE,fp))
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error->one(FLERR,"Unexpected end of -reorder file");
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while (1) {
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if (ptr = strchr(line,'#')) *ptr = '\0';
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if ((ptr = strchr(line,'#'))) *ptr = '\0';
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if (strspn(line," \t\n\r") != strlen(line)) break;
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if (!fgets(line,MAXLINE,fp))
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error->one(FLERR,"Unexpected end of -reorder file");
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@ -4088,7 +4088,7 @@ int VarReader::read_scalar(char *str)
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else n = strlen(str);
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if (n == 0) break; // end of file
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str[n-1] = '\0'; // strip newline
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if (ptr = strchr(str,'#')) *ptr = '\0'; // strip comment
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if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment
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if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank
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n = strlen(str) + 1;
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break;
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@ -4131,7 +4131,7 @@ int VarReader::read_peratom()
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else n = strlen(str);
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if (n == 0) break; // end of file
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str[n-1] = '\0'; // strip newline
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if (ptr = strchr(str,'#')) *ptr = '\0'; // strip comment
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if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment
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if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank
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n = strlen(str) + 1;
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break;
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@ -65,7 +65,7 @@ void WriteData::command(int narg, char **arg)
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int n = strlen(arg[0]) + 16;
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char *file = new char[n];
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if (ptr = strchr(arg[0],'*')) {
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if ((ptr = strchr(arg[0],'*'))) {
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*ptr = '\0';
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sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
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} else strcpy(file,arg[0]);
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@ -152,11 +152,11 @@ void WriteData::write(char *file)
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// sum up bond,angle counts
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// may be different than atom->nbonds,nangles if broken/turned-off
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if (atom->molecular == 1 && atom->nbonds || atom->nbondtypes) {
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if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) {
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nbonds_local = atom->avec->pack_bond(NULL);
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MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
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}
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if (atom->molecular == 1 && atom->nangles || atom->nangletypes) {
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if (atom->molecular == 1 && (atom->nangles || atom->nangletypes)) {
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nangles_local = atom->avec->pack_angle(NULL);
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MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
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}
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@ -89,7 +89,7 @@ void WriteRestart::command(int narg, char **arg)
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int n = strlen(arg[0]) + 16;
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char *file = new char[n];
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if (ptr = strchr(arg[0],'*')) {
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if ((ptr = strchr(arg[0],'*'))) {
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*ptr = '\0';
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sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
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} else strcpy(file,arg[0]);
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